ACCESSION: MSBNK-RIKEN_NPDepo-CB000040
RECORD_TITLE: Trachelanthine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C15H27NO5
COMMENT: Bottle Name:Trachelanthine
COMMENT: PRIME Parent Name:Trachelanthine
COMMENT: PRIME in-house No.:V0316
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Pyrrolizidine alkaloids
CH$NAME: Trachelanthamine oxide
CH$NAME: Trachelanthamine N-oxide
CH$NAME: ((7aS,1R)-4-hydroxyperhydropyrrolizinyl)methyl 2,3-dihydroxy-2-(methylethyl)butanoate
CH$NAME: Trachelanthine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C15H27NO5
CH$EXACT_MASS: 301.3861
CH$SMILES: CC(C)C(O)(C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@@H]12)C(C)O
CH$IUPAC: InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13-,15?,16?/m0/s1
CH$LINK: CAS
510-19-0
CH$LINK: CHEMSPIDER
10086
CH$LINK: INCHIKEY
DLNWZIVYKQXLTN-IKZJNQNNSA-N
CH$LINK: PUBCHEM
CID:20105825
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0309000000-2b7ebdd076a5f2ddfb44
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
139.8000 188721.7969 22
140.6000 272290.2500 32
140.7000 205056.2969 24
140.8000 264268.8750 31
140.9000 211400.5000 25
141.0000 181648.3906 21
141.1000 225401.5156 26
141.2000 177783.5313 21
141.3000 245819.6250 29
141.4000 209139.9531 24
157.5000 2117286.7500 261
157.6000 3092690.0000 382
157.7000 3778447.2500 467
157.8000 3814616.5000 472
157.9000 4091573.5000 506
158.0000 3908102.0000 483
158.1000 3581922.0000 443
158.2000 3470425.0000 429
158.3000 3128056.7500 387
158.4000 2610676.2500 322
158.5000 1836756.1250 226
158.6000 651775.6250 79
158.7000 412446.0938 50
158.8000 447156.9375 54
158.9000 504619.3750 61
159.0000 500900.3438 61
159.1000 423894.8125 51
159.2000 453063.5938 55
159.3000 337701.1875 40
159.4000 280020.0000 33
159.5000 208337.7656 24
284.4000 189742.7188 22
301.4000 1082160.6250 133
301.5000 3903581.0000 483
301.6000 6777942.5000 839
301.7000 7656431.5000 948
301.8000 7844789.0000 972
301.9000 7922012.5000 981
302.0000 8060054.5000 999
302.1000 7750136.0000 960
302.2000 7586790.5000 940
302.3000 7230860.0000 896
302.4000 5998844.0000 743
302.5000 4819698.5000 596
302.6000 2979733.5000 368
302.7000 2768114.2500 342
302.8000 2573412.7500 318
302.9000 2545265.2500 314
303.0000 2625625.0000 324
303.1000 2629490.0000 325
303.2000 2595216.5000 320
303.3000 2385493.2500 294
303.4000 2129464.2500 263
303.5000 1535224.1250 189
303.6000 750730.6250 92
303.7000 568353.1875 69
303.8000 472169.0938 57
303.9000 453792.8438 55
304.0000 511109.4063 62
304.1000 454449.1250 55
304.2000 492660.1250 60
304.3000 413539.9063 50
304.4000 357098.4063 43
304.5000 227078.7344 27
//
